(4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

About (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 59666523) has the molecular formula C18H21NO3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name	(4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID	59666523
Molecular Formula	C18H21NO3
Molecular Weight	308.42 g/mol
Exact Mass	308.21
IUPAC Name	(4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES	[2H]OC1([2H])C=C[C@]2([2H])[C@@]34CCN(C([2H])([2H])[2H])[C@]2([2H])Cc2c([2H])c([2H])c(OC)c(c23)OC14
InChI	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13?,17?,18-/m0/s1/i1D3,3D,6D,11D,12D,13D,20D
InChIKey	OROGSEYTTFOCAN-ZKRIMBSQSA-N
XLogP	1.50
TPSA	41.93 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.42
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?

The IUPAC name of (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 59666523) is (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

What is the SMILES notation for (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?

The canonical SMILES for (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is [2H]OC1([2H])C=C[C@]2([2H])[C@@]34CCN(C([2H])([2H])[2H])[C@]2([2H])Cc2c([2H])c([2H])c(OC)c(c23)OC14.

What is the InChIKey of (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?

The InChIKey is OROGSEYTTFOCAN-ZKRIMBSQSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13?,17?,18-/m0/s1/i1D3,3D,6D,11D,12D,13D,20D.

What are the key properties of (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?

(4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 308.42 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,12bS)-4,4a,7,10,11-pentadeuterio-7-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-1,2,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 59666523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).